1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone

C24H26N4O5S2 — CID 166108101

IUPAC1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone
SMILESCC(=O)N1CCC(c2nc(-c3ccncc3)cs2)N(C(=O)COc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H26N4O5S2/c1-17(29)27-12-9-22(24-26-21(16-34-24)18-7-10-25-11-8-18)28(14-13-27)23(30)15-33-19-3-5-20(6-4-19)35(2,31)32/h3-8,10-11,16,22H,9,12-15H2,1-2H3
InChIKeyVSZBKXTXAACVNY-UHFFFAOYSA-N
MW514.63 g/mol
LogP2.81
Rot. Bonds6

About 1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone

1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone (PubChem CID 166108101) has the molecular formula C24H26N4O5S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone
PubChem CID166108101
Molecular FormulaC24H26N4O5S2
Molecular Weight514.63 g/mol
Exact Mass514.13
IUPAC Name1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone
SMILESCC(=O)N1CCC(c2nc(-c3ccncc3)cs2)N(C(=O)COc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H26N4O5S2/c1-17(29)27-12-9-22(24-26-21(16-34-24)18-7-10-25-11-8-18)28(14-13-27)23(30)15-33-19-3-5-20(6-4-19)35(2,31)32/h3-8,10-11,16,22H,9,12-15H2,1-2H3
InChIKeyVSZBKXTXAACVNY-UHFFFAOYSA-N
XLogP2.81
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
CID 166108009
1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 166108079
1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 166108096
1-[4-propanoyl-5-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 166108063
1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 166108073
2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one
CID 174659580
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 166473662
2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid
CID 67479701
1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide
CID 39951775
2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole
CID 166305504
1-[4-acetyl-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 68688695
(4-fluorophenyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25024915

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone?
The IUPAC name of 1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone (CID 166108101) is 1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone is CC(=O)N1CCC(c2nc(-c3ccncc3)cs2)N(C(=O)COc2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone?
The InChIKey is VSZBKXTXAACVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S2/c1-17(29)27-12-9-22(24-26-21(16-34-24)18-7-10-25-11-8-18)28(14-13-27)23(30)15-33-19-3-5-20(6-4-19)35(2,31)32/h3-8,10-11,16,22H,9,12-15H2,1-2H3.
What are the key properties of 1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone?
1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone has a molecular weight of 514.63 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone is sourced from PubChem (CID 166108101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).